O-methyl N-phenylcarbamothioate

C8H9NOS — CID 726188

IUPACO-methyl N-phenylcarbamothioate
SMILESCOC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NOS/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,11)
InChIKeySATWOAAHBTZXQJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP2.03
Rot. Bonds1

About O-methyl N-phenylcarbamothioate

O-methyl N-phenylcarbamothioate (PubChem CID 726188) has the molecular formula C8H9NOS and a molecular weight of 167.23 g/mol. Its IUPAC name is O-methyl N-phenylcarbamothioate.

Molecular Properties

Compound NameO-methyl N-phenylcarbamothioate
PubChem CID726188
Molecular FormulaC8H9NOS
Molecular Weight167.23 g/mol
Exact Mass167.04
IUPAC NameO-methyl N-phenylcarbamothioate
SMILESCOC(=S)Nc1ccccc1
InChIInChI=1S/C8H9NOS/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,11)
InChIKeySATWOAAHBTZXQJ-UHFFFAOYSA-N
XLogP2.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-phenylcarbamothioate?
The IUPAC name of O-methyl N-phenylcarbamothioate (CID 726188) is O-methyl N-phenylcarbamothioate.
What is the SMILES notation for O-methyl N-phenylcarbamothioate?
The canonical SMILES for O-methyl N-phenylcarbamothioate is COC(=S)Nc1ccccc1.
What is the InChIKey of O-methyl N-phenylcarbamothioate?
The InChIKey is SATWOAAHBTZXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS/c1-10-8(11)9-7-5-3-2-4-6-7/h2-6H,1H3,(H,9,11).
What are the key properties of O-methyl N-phenylcarbamothioate?
O-methyl N-phenylcarbamothioate has a molecular weight of 167.23 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-phenylcarbamothioate is sourced from PubChem (CID 726188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).